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Updated: Jul 19, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

C-H,N-H,およびO-H酸からのアイデンティティプロトン転送反応. ab initio,DFT,CPCM-B3LYPの水溶剤モデルの研究を行った

James R Keeffe1, Scott Gronert, Michael E Colvin

  • 1Department of Chemistry and Biochemistry, San Francisco State University, 1600 Holloway Avenue, San Francisco, California 94132, USA.

Journal of the American Chemical Society
|September 18, 2003
PubMed
まとめ

この研究では,陽子転送反応を調査し,ガス相デプロトネーションエンタピーが活性化エンタピーと相関が悪いことを発見しました. しかし,複雑化エンタルピーと活性化エンタルピは良好な相関を示し,移行状態の安定化因子を強調しています.

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